N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C26H24F3N3O4S — CID 44526550

About N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526550) has the molecular formula C26H24F3N3O4S and a molecular weight of 531.56 g/mol. Its IUPAC name is N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44526550
• Molecular Formula: C26H24F3N3O4S
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.14
• IUPAC Name: N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(NC(=O)c2cccs2)ccc1OC1CCN(Cc2ccc(C#N)cc2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H23N3O2S.C2HF3O2/c1-17-13-20(26-24(28)23-3-2-12-30-23)8-9-22(17)29-21-10-11-27(16-21)15-19-6-4-18(14-25)5-7-19;3-2(4,5)1(6)7/h2-9,12-13,21H,10-11,15-16H2,1H3,(H,26,28);(H,6,7)
• InChIKey: HERNPVNEZHXMKO-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 102.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44526550) is N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(NC(=O)c2cccs2)ccc1OC1CCN(Cc2ccc(C#N)cc2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is HERNPVNEZHXMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S.C2HF3O2/c1-17-13-20(26-24(28)23-3-2-12-30-23)8-9-22(17)29-21-10-11-27(16-21)15-19-6-4-18(14-25)5-7-19;3-2(4,5)1(6)7/h2-9,12-13,21H,10-11,15-16H2,1H3,(H,26,28);(H,6,7).

What are the key properties of N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 531.56 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).